CID 4433640

2-amino-4-(4-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C22H17ClFN3O
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC=C3F)N)C#N)C4=CC=C(C=C4)Cl)C(=O)C1
InChI
InChI=1S/C22H17ClFN3O/c23-14-10-8-13(9-11-14)20-15(12-25)22(26)27(17-5-2-1-4-16(17)24)18-6-3-7-19(28)21(18)20/h1-2,4-5,8-11,20H,3,6-7,26H2
InChIKey
CHOIVSGOJMYGEW-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.10443 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11171 197.4
[M+Na]+ 416.09365 209.3
[M-H]- 392.09715 202.3
[M+NH4]+ 411.13825 207.3
[M+K]+ 432.06759 197.5
[M+H-H2O]+ 376.10169 181.0
[M+HCOO]- 438.10263 206.5
[M+CH3COO]- 452.11828 204.6
[M+Na-2H]- 414.07910 196.1
[M]+ 393.10388 189.5
[M]- 393.10498 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.